chem-dft-orca-singlepoint
Pass
Audited by Gen Agent Trust Hub on Jun 19, 2026
Risk Level: SAFECOMMAND_EXECUTION
Full Analysis
- [COMMAND_EXECUTION]: The skill executes the ORCA binary via its validation scripts (example/validate_orca.py and example/validate_multicore_orca.py) and main execution script. It uses subprocess.run with arguments passed as a list, which prevents shell injection. The binary path is sourced from the user-defined ORCA_BINARY_PATH environment variable, which is standard configuration for scientific software.
- [EXTERNAL_DOWNLOADS]: The skill requires the installation of the SCINE utilities (scine_utilities), ASE, and NumPy, which are established and trusted scientific packages in the computational chemistry community.
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